A significant amount of time and energy has been devoted toward the identification of derivatives of small fullerenic structures. These derivatives traditionally involve the analysis of endohedral and exohedral derivatives of the base fullerene by adding atoms of metals or nonmetals to the carbon structure. In some cases, one or carbon atoms in the cage have been substituted with small nonmetal atoms, such as boron or nitrogen, that result in a class of molecules called heterofullerenes. This research project utilizes density-functional theory (DFT) at the B3PW91/6-31G* level to probe the structure and electronic properties of metallo-heterofullerene derivatives of C20, C19M. The highly strained C19 open cage structure, consisting of nine pentagons and a single square, is converted into a closed cage fullerene derivative with the addition of a 3d transition metal (M). The energetic and structural analysis of the C19M complexes encompass various ionizations and spin states for each metal. Preliminary results indicate that C19Sc, C19Sc3+, and C19Ni are energetically and thermodynamically stable and occupy a minimum on the potential energy surface. Reaction energies (C19 + M → C19M) indicate that energetics associated with the formation of C19M is competitive with the comparable formation of C20 (C19 + C → C20). Additionally, the three Sc-C bond lengths in C19Sc are comparable to Sc-C bond lengths reported in other scandium-containing fullerene derivatives.

Energetic and structural analysis of metallo-heterofullerene derivatives of C20: C19M (M = 3d transition metals)

253rd National Meeting (2017)

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